Session: Computational Catalysis I: Methodology (2009 Annual Meeting)

Monday, November 9, 2009: 8:30 AM

Lincoln E (Gaylord Opryland Hotel)

Description:

This session focuses on the use of computational methods in catalysis. The session is currently focused on the use of quantum mechanical and multi-scale methods in the investigations of structure-property relationships, mechanism determination and other similar topics in homogeneous and heterogeneous catalysis. Contributions on algorithms related to these efforts or that combine computational and experimental methods are welcome. Other relevant contributions will also be considered.

Sponsor:

Catalysis and Reaction Engineering Division

Co-Sponsor(s):

Low Pressure (01g), Computational Molecular Science and Engineering Forum (21)

Chair:

John R. Kitchin
Email: jkitchin@andrew.cmu.edu

Co-Chair:

Randall J. Meyer
Email: rjm@uic.edu

8:30 AM

(18a) A First-Principles Approach for Predicting the Rate Coefficient for n-Alkane Cracking in Zeolites
Joseph A. Swisher, Niels Hansen, Theo Maesen, Frerich J. Keil, Berend Smit and Alexis T. Bell

8:50 AM

(18b) Intrinsic and Apparent Kinetics for the Alkylation of Benzene Over H-ZSM-5 – A Multiscale Investigation From the Molecular Level to the Reactor
Niels Hansen, Rajamani Krishna, Jasper M. Van Baten, Alexis T. Bell and Frerich J. Keil